Abstract
Crystalographic techniques are indispensable tools in modern chemical research because it allows the structural and spatial determination of molecules and biomolecules. Unfortunately, there is a small group of molecules that do not form crystals or are available only in only very small quantities so that classical single crystal XRD or even three-dimensional electron diffraction (3D ED) techniques do not allow structure determination. Crystaline sponge method is a modern technique that was invented to overcome those limitations by adsorption and orderly orientation of a selected molecule into the pores of metal-organic framework (MOF) and crystal structure determination of the MOF-molecule composite. We propose to incorporate molecular dynamic calculations and 3D ED into crystalline sponge method. Molecular dynamics predictions can speed up the structure solution or will allow to solve structures where the quality of the crystals/ordering is of lower quality. 3D ED would allow to use microcrystalline MOFs, MOFs that allow isoreticular design of pores and water-stable MOFs.